Supporting information

Name: Supporting information
Published: 2025-04-22T12:08:45+00:00
License: https://creativecommons.org/licenses/by-nc/4.0/
Keywords: Enhanced Sampling, Machine Learning Collective Variable, OPES, Metadynamics, Rare-event Sampling

dataset

posted on 2025-04-22, 12:08 authored by Jack Hanni, Dhiman Ray

The supporting information text includes the computational details for the MD simulation and neural network training and supplementary results (convergence plots, CV vs time plots, and comparison of the chignolin FES with the DE Shaw data).

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Enhanced Sampling Machine Learning Collective Variable OPES Metadynamics Rare-event Sampling

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CC BY-NC 4.0

Supporting information

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